N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C20H20F3N5O3 — CID 117076734

IUPACN-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cn[nH]c2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C18H19N5O.C2HF3O2/c1-3-17(23-7-9-24-10-8-23)4-2-16(1)22-18-11-14(5-6-19-18)15-12-20-21-13-15;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H,19,22)(H,20,21);(H,6,7)
InChIKeyJORVXYZHJJOWJS-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.69
Rot. Bonds4

About N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076734) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076734
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cn[nH]c2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C18H19N5O.C2HF3O2/c1-3-17(23-7-9-24-10-8-23)4-2-16(1)22-18-11-14(5-6-19-18)15-12-20-21-13-15;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H,19,22)(H,20,21);(H,6,7)
InChIKeyJORVXYZHJJOWJS-UHFFFAOYSA-N
XLogP3.69
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117076734) is N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2cn[nH]c2)cc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JORVXYZHJJOWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C2HF3O2/c1-3-17(23-7-9-24-10-8-23)4-2-16(1)22-18-11-14(5-6-19-18)15-12-20-21-13-15;3-2(4,5)1(6)7/h1-6,11-13H,7-10H2,(H,19,22)(H,20,21);(H,6,7).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 435.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-(1H-pyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).